2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one

C21H28N6O2 — CID 72850853

IUPAC2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCC(C)N1CC2(CCC1=O)CCN(C(=O)Cc1ccc(-n3cnnn3)cc1)CC2
InChIInChI=1S/C21H28N6O2/c1-16(2)26-14-21(8-7-19(26)28)9-11-25(12-10-21)20(29)13-17-3-5-18(6-4-17)27-15-22-23-24-27/h3-6,15-16H,7-14H2,1-2H3
InChIKeyRDDRHHKEWXRTGD-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.84
Rot. Bonds4

About 2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one

2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72850853) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72850853
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCC(C)N1CC2(CCC1=O)CCN(C(=O)Cc1ccc(-n3cnnn3)cc1)CC2
InChIInChI=1S/C21H28N6O2/c1-16(2)26-14-21(8-7-19(26)28)9-11-25(12-10-21)20(29)13-17-3-5-18(6-4-17)27-15-22-23-24-27/h3-6,15-16H,7-14H2,1-2H3
InChIKeyRDDRHHKEWXRTGD-UHFFFAOYSA-N
XLogP1.84
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97134904
1-(4-propylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 39734467
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 111561769
1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 119423814
1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 55631974
1-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 86730459
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 120656068
1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 70779136
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 120656067
1-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 118768548
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 78865874
methyl (3aS,6aS)-5-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162633310

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 72850853) is 2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one is CC(C)N1CC2(CCC1=O)CCN(C(=O)Cc1ccc(-n3cnnn3)cc1)CC2.
What is the InChIKey of 2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is RDDRHHKEWXRTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-16(2)26-14-21(8-7-19(26)28)9-11-25(12-10-21)20(29)13-17-3-5-18(6-4-17)27-15-22-23-24-27/h3-6,15-16H,7-14H2,1-2H3.
What are the key properties of 2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 396.50 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72850853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).